CID 57295759

Schembl740478

Structural Information

Molecular Formula

C₁₆H₃₀O₆

SMILES

C(CCO)CCOC(=O)CCCCC(=O)OCCCCCO

InChI

InChI=1S/C16H30O6/c17-11-5-1-7-13-21-15(19)9-3-4-10-16(20)22-14-8-2-6-12-18/h17-18H,1-14H2

InChIKey

OZISVIHJGJXZDT-UHFFFAOYSA-N

Compound name

bis(5-hydroxypentyl) hexanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 318.20422 Da
Monoisotopic Mass: 1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	319.211496	180.0
[M+Na]+	341.193438	182.0
[M-H]-	317.196944	175.5
[M+NH4]+	336.238043	192.7
[M+K]+	357.167378	180.3
[M+H-H2O]+	301.201480	173.2
[M+HCOO]-	363.202421	197.3
[M+CH3COO]-	377.218071	202.5
[M+Na-2H]-	339.178886	178.5
[M]+	318.20367142	187.0
[M]-	318.20476858	187.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe